USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 118 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.43) USER MOD Single : A 12 GLN : amide:sc= -0.0693 K(o=-0.069,f=-0.73) USER MOD Single : A 16 SER OG : rot 84:sc= 1.1 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 9 -4.291 7.256 1.794 1.00 0.00 N ATOM 136 CA HIS A 9 -4.530 6.910 0.403 1.00 0.00 C ATOM 137 C HIS A 9 -3.253 6.333 -0.210 1.00 0.00 C ATOM 138 O HIS A 9 -3.309 5.408 -1.018 1.00 0.00 O ATOM 139 CB HIS A 9 -5.069 8.113 -0.372 1.00 0.00 C ATOM 140 CG HIS A 9 -6.436 7.893 -0.977 1.00 0.00 C ATOM 141 ND1 HIS A 9 -7.467 7.270 -0.294 1.00 0.00 N ATOM 142 CD2 HIS A 9 -6.930 8.218 -2.206 1.00 0.00 C ATOM 143 CE1 HIS A 9 -8.527 7.228 -1.086 1.00 0.00 C ATOM 144 NE2 HIS A 9 -8.192 7.816 -2.271 1.00 0.00 N ATOM 0 HA HIS A 9 -5.299 6.140 0.344 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.113 8.973 0.297 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.367 8.364 -1.167 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.385 8.718 -2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -9.488 6.803 -0.838 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.810 7.928 -3.074 1.00 0.00 H new ATOM 152 N ILE A 10 -2.129 6.906 0.199 1.00 0.00 N ATOM 153 CA ILE A 10 -0.838 6.461 -0.300 1.00 0.00 C ATOM 154 C ILE A 10 -0.575 5.033 0.181 1.00 0.00 C ATOM 155 O ILE A 10 -0.371 4.129 -0.627 1.00 0.00 O ATOM 156 CB ILE A 10 0.258 7.453 0.090 1.00 0.00 C ATOM 157 CG1 ILE A 10 0.107 8.768 -0.680 1.00 0.00 C ATOM 158 CG2 ILE A 10 1.646 6.838 -0.094 1.00 0.00 C ATOM 159 CD1 ILE A 10 0.079 8.519 -2.189 1.00 0.00 C ATOM 0 H ILE A 10 -2.086 7.674 0.869 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.839 6.435 -1.390 1.00 0.00 H new ATOM 0 HB ILE A 10 0.147 7.685 1.149 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.811 9.270 -0.373 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.933 9.435 -0.433 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.407 7.565 0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.738 5.952 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.784 6.558 -1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.029 9.469 -2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.008 8.039 -2.496 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.762 7.871 -2.435 1.00 0.00 H new ATOM 170 N ILE A 11 -0.588 4.875 1.497 1.00 0.00 N ATOM 171 CA ILE A 11 -0.353 3.572 2.096 1.00 0.00 C ATOM 172 C ILE A 11 -1.382 2.575 1.559 1.00 0.00 C ATOM 173 O ILE A 11 -1.182 1.364 1.645 1.00 0.00 O ATOM 174 CB ILE A 11 -0.340 3.679 3.622 1.00 0.00 C ATOM 175 CG1 ILE A 11 1.036 4.121 4.128 1.00 0.00 C ATOM 176 CG2 ILE A 11 -0.793 2.368 4.268 1.00 0.00 C ATOM 177 CD1 ILE A 11 1.455 5.445 3.488 1.00 0.00 C ATOM 0 H ILE A 11 -0.758 5.627 2.165 1.00 0.00 H new ATOM 0 HA ILE A 11 0.631 3.196 1.817 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.055 4.447 3.917 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.011 4.229 5.212 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.775 3.353 3.901 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.774 2.472 5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.807 2.134 3.943 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.121 1.564 3.969 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.436 5.737 3.864 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.502 5.327 2.405 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.726 6.216 3.738 1.00 0.00 H new ATOM 188 N GLN A 12 -2.460 3.121 1.016 1.00 0.00 N ATOM 189 CA GLN A 12 -3.520 2.295 0.464 1.00 0.00 C ATOM 190 C GLN A 12 -3.031 1.571 -0.792 1.00 0.00 C ATOM 191 O GLN A 12 -3.129 0.348 -0.886 1.00 0.00 O ATOM 192 CB GLN A 12 -4.767 3.130 0.165 1.00 0.00 C ATOM 193 CG GLN A 12 -6.034 2.408 0.629 1.00 0.00 C ATOM 194 CD GLN A 12 -7.265 2.926 -0.120 1.00 0.00 C ATOM 195 OE1 GLN A 12 -7.238 3.172 -1.315 1.00 0.00 O ATOM 196 NE2 GLN A 12 -8.340 3.077 0.647 1.00 0.00 N ATOM 0 H GLN A 12 -2.622 4.126 0.947 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.794 1.546 1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.691 4.096 0.665 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.828 3.328 -0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.927 1.336 0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.168 2.553 1.701 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.293 2.852 1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.212 3.418 0.242 1.00 0.00 H new ATOM 203 N VAL A 13 -2.514 2.356 -1.724 1.00 0.00 N ATOM 204 CA VAL A 13 -2.008 1.806 -2.971 1.00 0.00 C ATOM 205 C VAL A 13 -0.895 0.802 -2.665 1.00 0.00 C ATOM 206 O VAL A 13 -1.059 -0.398 -2.880 1.00 0.00 O ATOM 207 CB VAL A 13 -1.557 2.937 -3.898 1.00 0.00 C ATOM 208 CG1 VAL A 13 -0.891 2.380 -5.157 1.00 0.00 C ATOM 209 CG2 VAL A 13 -2.728 3.854 -4.255 1.00 0.00 C ATOM 0 H VAL A 13 -2.434 3.370 -1.642 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.795 1.268 -3.499 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.817 3.533 -3.364 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.580 3.204 -5.799 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.019 1.789 -4.876 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.599 1.749 -5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.380 4.649 -4.915 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.502 3.276 -4.760 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.138 4.291 -3.345 1.00 0.00 H new ATOM 219 N VAL A 14 0.215 1.330 -2.169 1.00 0.00 N ATOM 220 CA VAL A 14 1.355 0.495 -1.832 1.00 0.00 C ATOM 221 C VAL A 14 0.857 -0.834 -1.259 1.00 0.00 C ATOM 222 O VAL A 14 1.056 -1.887 -1.861 1.00 0.00 O ATOM 223 CB VAL A 14 2.288 1.245 -0.880 1.00 0.00 C ATOM 224 CG1 VAL A 14 3.589 1.638 -1.585 1.00 0.00 C ATOM 225 CG2 VAL A 14 1.596 2.472 -0.284 1.00 0.00 C ATOM 0 H VAL A 14 0.349 2.326 -1.993 1.00 0.00 H new ATOM 0 HA VAL A 14 1.938 0.265 -2.724 1.00 0.00 H new ATOM 0 HB VAL A 14 2.540 0.572 -0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.235 2.170 -0.887 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.097 0.741 -1.938 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.362 2.284 -2.433 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.283 2.986 0.389 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.300 3.148 -1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.712 2.158 0.271 1.00 0.00 H new ATOM 235 N ILE A 15 0.220 -0.739 -0.100 1.00 0.00 N ATOM 236 CA ILE A 15 -0.308 -1.921 0.560 1.00 0.00 C ATOM 237 C ILE A 15 -1.190 -2.698 -0.419 1.00 0.00 C ATOM 238 O ILE A 15 -1.128 -3.925 -0.477 1.00 0.00 O ATOM 239 CB ILE A 15 -1.022 -1.534 1.857 1.00 0.00 C ATOM 240 CG1 ILE A 15 -0.033 -0.968 2.879 1.00 0.00 C ATOM 241 CG2 ILE A 15 -1.814 -2.717 2.421 1.00 0.00 C ATOM 242 CD1 ILE A 15 -0.649 -0.940 4.280 1.00 0.00 C ATOM 0 H ILE A 15 0.058 0.137 0.398 1.00 0.00 H new ATOM 0 HA ILE A 15 0.503 -2.587 0.854 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.739 -0.745 1.630 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.873 -1.574 2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.261 0.040 2.587 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.312 -2.415 3.343 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.560 -3.035 1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.135 -3.543 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.074 -0.534 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.541 -0.314 4.273 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.919 -1.953 4.579 1.00 0.00 H new ATOM 253 N SER A 16 -1.990 -1.950 -1.166 1.00 0.00 N ATOM 254 CA SER A 16 -2.883 -2.553 -2.140 1.00 0.00 C ATOM 255 C SER A 16 -2.072 -3.228 -3.247 1.00 0.00 C ATOM 256 O SER A 16 -2.591 -4.074 -3.975 1.00 0.00 O ATOM 257 CB SER A 16 -3.832 -1.512 -2.736 1.00 0.00 C ATOM 258 OG SER A 16 -4.928 -1.229 -1.870 1.00 0.00 O ATOM 0 H SER A 16 -2.038 -0.932 -1.116 1.00 0.00 H new ATOM 0 HA SER A 16 -3.486 -3.305 -1.631 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.282 -0.593 -2.936 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.210 -1.872 -3.693 1.00 0.00 H new ATOM 0 HG SER A 16 -4.658 -0.558 -1.208 1.00 0.00 H new ATOM 263 N TYR A 17 -0.812 -2.829 -3.340 1.00 0.00 N ATOM 264 CA TYR A 17 0.077 -3.385 -4.346 1.00 0.00 C ATOM 265 C TYR A 17 1.019 -4.422 -3.733 1.00 0.00 C ATOM 266 O TYR A 17 1.548 -5.281 -4.439 1.00 0.00 O ATOM 267 CB TYR A 17 0.904 -2.211 -4.873 1.00 0.00 C ATOM 268 CG TYR A 17 2.041 -2.621 -5.811 1.00 0.00 C ATOM 269 CD1 TYR A 17 3.127 -3.316 -5.318 1.00 0.00 C ATOM 270 CD2 TYR A 17 1.980 -2.298 -7.151 1.00 0.00 C ATOM 271 CE1 TYR A 17 4.196 -3.702 -6.200 1.00 0.00 C ATOM 272 CE2 TYR A 17 3.050 -2.684 -8.034 1.00 0.00 C ATOM 273 CZ TYR A 17 4.105 -3.367 -7.515 1.00 0.00 C ATOM 274 OH TYR A 17 5.116 -3.732 -8.349 1.00 0.00 O ATOM 0 H TYR A 17 -0.386 -2.127 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.494 -3.880 -5.131 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.243 -1.522 -5.399 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.323 -1.667 -4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.174 -3.570 -4.269 1.00 0.00 H new ATOM 0 HD2 TYR A 17 1.130 -1.756 -7.538 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.051 -4.245 -5.826 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.015 -2.437 -9.085 1.00 0.00 H new ATOM 0 HH TYR A 17 4.916 -3.427 -9.259 1.00 0.00 H new ATOM 283 N PHE A 18 1.201 -4.310 -2.425 1.00 0.00 N ATOM 284 CA PHE A 18 2.071 -5.227 -1.709 1.00 0.00 C ATOM 285 C PHE A 18 1.320 -6.502 -1.318 1.00 0.00 C ATOM 286 O PHE A 18 1.794 -7.608 -1.571 1.00 0.00 O ATOM 287 CB PHE A 18 2.529 -4.509 -0.438 1.00 0.00 C ATOM 288 CG PHE A 18 3.560 -3.406 -0.684 1.00 0.00 C ATOM 289 CD1 PHE A 18 4.577 -3.610 -1.562 1.00 0.00 C ATOM 290 CD2 PHE A 18 3.459 -2.222 -0.022 1.00 0.00 C ATOM 291 CE1 PHE A 18 5.534 -2.585 -1.791 1.00 0.00 C ATOM 292 CE2 PHE A 18 4.416 -1.198 -0.251 1.00 0.00 C ATOM 293 CZ PHE A 18 5.433 -1.402 -1.130 1.00 0.00 C ATOM 0 H PHE A 18 0.760 -3.598 -1.843 1.00 0.00 H new ATOM 0 HA PHE A 18 2.912 -5.512 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.659 -4.076 0.056 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.953 -5.242 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.658 -4.551 -2.086 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.652 -2.061 0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.341 -2.746 -2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.336 -0.257 0.273 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.161 -0.623 -1.303 1.00 0.00 H new ATOM 302 N LEU A 19 0.160 -6.304 -0.708 1.00 0.00 N ATOM 303 CA LEU A 19 -0.661 -7.424 -0.280 1.00 0.00 C ATOM 304 C LEU A 19 -0.795 -8.423 -1.432 1.00 0.00 C ATOM 305 O LEU A 19 -0.642 -9.627 -1.235 1.00 0.00 O ATOM 306 CB LEU A 19 -2.003 -6.928 0.262 1.00 0.00 C ATOM 307 CG LEU A 19 -2.781 -7.916 1.133 1.00 0.00 C ATOM 308 CD1 LEU A 19 -2.416 -9.360 0.785 1.00 0.00 C ATOM 309 CD2 LEU A 19 -2.576 -7.617 2.620 1.00 0.00 C ATOM 0 H LEU A 19 -0.230 -5.385 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.184 -7.951 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.825 -6.023 0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.632 -6.646 -0.583 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.843 -7.792 0.922 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.983 -10.042 1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.655 -9.554 -0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.350 -9.515 0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.140 -8.334 3.216 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.517 -7.696 2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.925 -6.608 2.840 1.00 0.00 H new ATOM 320 N MET A 20 -1.080 -7.885 -2.609 1.00 0.00 N ATOM 321 CA MET A 20 -1.236 -8.713 -3.792 1.00 0.00 C ATOM 322 C MET A 20 0.009 -9.569 -4.031 1.00 0.00 C ATOM 323 O MET A 20 -0.038 -10.548 -4.774 1.00 0.00 O ATOM 324 CB MET A 20 -1.484 -7.822 -5.011 1.00 0.00 C ATOM 325 CG MET A 20 -0.197 -7.121 -5.449 1.00 0.00 C ATOM 326 SD MET A 20 0.338 -7.758 -7.028 1.00 0.00 S ATOM 327 CE MET A 20 1.276 -6.361 -7.623 1.00 0.00 C ATOM 0 H MET A 20 -1.207 -6.886 -2.768 1.00 0.00 H new ATOM 0 HA MET A 20 -2.086 -9.377 -3.637 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.872 -8.424 -5.833 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.245 -7.078 -4.774 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.364 -6.046 -5.519 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.582 -7.274 -4.703 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.685 -6.590 -8.607 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.625 -5.490 -7.694 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.091 -6.149 -6.931 1.00 0.00 H new ATOM 335 N LEU A 21 1.095 -9.170 -3.385 1.00 0.00 N ATOM 336 CA LEU A 21 2.352 -9.887 -3.518 1.00 0.00 C ATOM 337 C LEU A 21 2.518 -10.839 -2.331 1.00 0.00 C ATOM 338 O LEU A 21 2.936 -11.983 -2.502 1.00 0.00 O ATOM 339 CB LEU A 21 3.514 -8.906 -3.688 1.00 0.00 C ATOM 340 CG LEU A 21 3.537 -8.115 -4.997 1.00 0.00 C ATOM 341 CD1 LEU A 21 4.509 -6.936 -4.908 1.00 0.00 C ATOM 342 CD2 LEU A 21 3.850 -9.027 -6.185 1.00 0.00 C ATOM 0 H LEU A 21 1.130 -8.359 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 21 2.349 -10.499 -4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.490 -8.198 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.448 -9.462 -3.606 1.00 0.00 H new ATOM 0 HG LEU A 21 2.542 -7.701 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.506 -6.390 -5.852 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.200 -6.270 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.514 -7.307 -4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.860 -8.439 -7.103 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.826 -9.491 -6.041 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.087 -9.802 -6.259 1.00 0.00 H new ATOM 353 N ILE A 22 2.184 -10.330 -1.154 1.00 0.00 N ATOM 354 CA ILE A 22 2.291 -11.119 0.060 1.00 0.00 C ATOM 355 C ILE A 22 1.422 -12.372 -0.072 1.00 0.00 C ATOM 356 O ILE A 22 1.913 -13.491 0.066 1.00 0.00 O ATOM 357 CB ILE A 22 1.958 -10.266 1.286 1.00 0.00 C ATOM 358 CG1 ILE A 22 2.516 -8.849 1.135 1.00 0.00 C ATOM 359 CG2 ILE A 22 2.442 -10.939 2.571 1.00 0.00 C ATOM 360 CD1 ILE A 22 2.728 -8.196 2.502 1.00 0.00 C ATOM 0 H ILE A 22 1.839 -9.380 -1.016 1.00 0.00 H new ATOM 0 HA ILE A 22 3.317 -11.456 0.205 1.00 0.00 H new ATOM 0 HB ILE A 22 0.874 -10.180 1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.461 -8.882 0.593 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.829 -8.245 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.193 -10.311 3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.957 -11.909 2.679 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.522 -11.077 2.525 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.125 -7.190 2.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.777 -8.143 3.031 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.434 -8.790 3.083 1.00 0.00 H new